methane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine

C46H54N12O3 — CID 158563849

IUPACmethane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
SMILESC.C.Cc1ccccc1-n1ccc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)n1.Cc1ccccc1-n1ccc(C(=O)O)n1.N[C@H]1CCN(c2nccn3cccc23)C1
InChIInChI=1S/C22H22N6O.C11H14N4.C11H10N2O2.2CH4/c1-16-5-2-3-6-19(16)28-13-9-18(25-28)22(29)24-17-8-12-27(15-17)21-20-7-4-11-26(20)14-10-23-21;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;1-8-4-2-3-5-10(8)13-7-6-9(12-13)11(14)15;;/h2-7,9-11,13-14,17H,8,12,15H2,1H3,(H,24,29);1-2,4-5,7,9H,3,6,8,12H2;2-7H,1H3,(H,14,15);2*1H4/t17-;9-;;;/m00.../s1
InChIKeyHRFMUZAMGQVCAZ-MRTYURANSA-N
MW823.02 g/mol
LogP6.86
Rot. Bonds7

About methane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine

methane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (PubChem CID 158563849) has the molecular formula C46H54N12O3 and a molecular weight of 823.02 g/mol. Its IUPAC name is methane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.

Molecular Properties

Compound Namemethane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
PubChem CID158563849
Molecular FormulaC46H54N12O3
Molecular Weight823.02 g/mol
Exact Mass822.44
IUPAC Namemethane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
SMILESC.C.Cc1ccccc1-n1ccc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)n1.Cc1ccccc1-n1ccc(C(=O)O)n1.N[C@H]1CCN(c2nccn3cccc23)C1
InChIInChI=1S/C22H22N6O.C11H14N4.C11H10N2O2.2CH4/c1-16-5-2-3-6-19(16)28-13-9-18(25-28)22(29)24-17-8-12-27(15-17)21-20-7-4-11-26(20)14-10-23-21;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;1-8-4-2-3-5-10(8)13-7-6-9(12-13)11(14)15;;/h2-7,9-11,13-14,17H,8,12,15H2,1H3,(H,24,29);1-2,4-5,7,9H,3,6,8,12H2;2-7H,1H3,(H,14,15);2*1H4/t17-;9-;;;/m00.../s1
InChIKeyHRFMUZAMGQVCAZ-MRTYURANSA-N
XLogP6.86
TPSA169.14 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.02
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze methane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine with MolForge

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Related Compounds

1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid
CID 86279238
1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide
CID 75203469
1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide
CID 75203471
1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 90187330
1-(2-methylphenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 90187369
2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 157525468
(2R)-3,3-difluorobutan-2-amine;N-[(2R)-3,3-difluorobutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 158342168
1-[3-[7-(5-Aminopyrazole-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 159117758
5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 159572764
5,6-difluoro-2-methylindazole-3-carboxylic acid;(5,6-difluoro-2-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 159645203
6-cyano-1-methylindazole-3-carboxylic acid;1-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 160684737
[1-[4-[(4,4-difluorocyclohexyl)amino]-1-methylimidazo[4,5-c]pyridin-6-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]-1-methylimidazo[4,5-c]pyridin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-1-methylimidazo[4,5-c]pyridin-6-yl]pyrazole-3-carboxylate
CID 161204057

Frequently Asked Questions

What is the IUPAC name of methane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
The IUPAC name of methane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (CID 158563849) is methane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.
What is the SMILES notation for methane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
The canonical SMILES for methane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is C.C.Cc1ccccc1-n1ccc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)n1.Cc1ccccc1-n1ccc(C(=O)O)n1.N[C@H]1CCN(c2nccn3cccc23)C1.
What is the InChIKey of methane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
The InChIKey is HRFMUZAMGQVCAZ-MRTYURANSA-N. The full InChI is InChI=1S/C22H22N6O.C11H14N4.C11H10N2O2.2CH4/c1-16-5-2-3-6-19(16)28-13-9-18(25-28)22(29)24-17-8-12-27(15-17)21-20-7-4-11-26(20)14-10-23-21;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;1-8-4-2-3-5-10(8)13-7-6-9(12-13)11(14)15;;/h2-7,9-11,13-14,17H,8,12,15H2,1H3,(H,24,29);1-2,4-5,7,9H,3,6,8,12H2;2-7H,1H3,(H,14,15);2*1H4/t17-;9-;;;/m00.../s1.
What are the key properties of methane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
methane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine has a molecular weight of 823.02 g/mol, XLogP of 6.86, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-(2-methylphenyl)pyrazole-3-carboxylic acid;1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is sourced from PubChem (CID 158563849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).